6-(benzyloxy)-4-(1-ethylpiperidin-4-yl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 373706
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)CN(C2CCN(CC2)CC)CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CCN1CCC(CC1)N1CC(OCc2ccccc2)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C23H37N3O2/c1-4-24-12-10-21(11-13-24)25-15-22(28-18-20-8-6-5-7-9-20)16-26(14-19(2)3)23(27)17-25/h5-9,19,21-22H,4,10-18H2,1-3H3
• InChIKey: CJNJLVIILFQIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(1-ethylpiperidin-4-yl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(1-ethylpiperidin-4-yl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(1-ethyl-4-piperidinyl)-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4723148
• LogD (pH = 7.4): 0.50023603
• Log P: 2.5022192
• 摩尔折射率: 114.9895 cm^3
• 极化性: 45.136204 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -1.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5